methyl 2-{4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase ID: 216689
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C12CCC(C2(C)C)(C(=O)C1=O)C
• InChI: InChI=1S/C19H21NO5/c1-17(2)18(3)9-10-19(17,14(22)13(18)21)16(24)20-12-8-6-5-7-11(12)15(23)25-4/h5-8H,9-10H2,1-4H3,(H,20,24)
• InChIKey: UEQXUPOXKONLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC Traditional name: methyl 2-{4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-amido}benzoate

Database IDs

• PubChem SID: 164272599
• PubChem CID: 6460683

CALCULATED PROPERTIES

• Acid pKa: 11.953721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4890895
• LogD (pH = 7.4): 4.489078
• Log P: 4.4890895
• Molar Refractivity: 91.7837 cm^3
• Polarizability: 34.93805 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds